FMODB ID: 9MGM2
Calculation Name: 3AEV-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3AEV
Chain ID: B
UniProt ID: O58655
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 183 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1928547.252563 |
---|---|
FMO2-HF: Nuclear repulsion | 1857033.93061 |
FMO2-HF: Total energy | -71513.321953 |
FMO2-MP2: Total energy | -71727.653967 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)
Summations of interaction energy for
fragment #1(B:26:ASP)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-45.881 | -40.516 | 2.82 | -3.509 | -4.676 | 0.017 |
Interaction energy analysis for fragmet #1(B:26:ASP)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 28 | TRP | 0 | -0.030 | -0.024 | 2.901 | -11.852 | -8.650 | 0.416 | -1.599 | -2.019 | 0.012 |
4 | B | 29 | GLU | -1 | -0.858 | -0.930 | 2.392 | 31.947 | 33.453 | 2.400 | -1.750 | -2.157 | 0.005 |
5 | B | 30 | GLU | -1 | -0.926 | -0.964 | 3.891 | 39.387 | 40.044 | 0.004 | -0.160 | -0.500 | 0.000 |
6 | B | 31 | PHE | 0 | -0.047 | -0.016 | 5.979 | -6.652 | -6.652 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 32 | PHE | 0 | -0.063 | -0.037 | 7.430 | -3.591 | -3.591 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 33 | LYS | 1 | 0.717 | 0.877 | 6.791 | -38.368 | -38.368 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 34 | GLN | 0 | -0.011 | -0.003 | 8.835 | -2.544 | -2.544 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 35 | GLU | -1 | -0.878 | -0.958 | 10.350 | 28.356 | 28.356 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 36 | GLU | -1 | -0.804 | -0.892 | 13.463 | 14.153 | 14.153 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 37 | TYR | 0 | -0.075 | -0.059 | 16.769 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 38 | VAL | 0 | -0.008 | 0.000 | 18.885 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 39 | LYS | 1 | 0.850 | 0.912 | 22.353 | -11.997 | -11.997 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 40 | ILE | 0 | -0.061 | -0.018 | 25.154 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 41 | PRO | 0 | -0.045 | -0.023 | 27.963 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 42 | LYN | 0 | 0.160 | 0.061 | 30.109 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 43 | ASP | -1 | -0.869 | -0.906 | 31.356 | 9.117 | 9.117 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 44 | ARG | 1 | 0.776 | 0.890 | 30.427 | -9.407 | -9.407 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 45 | ILE | 0 | 0.061 | 0.056 | 26.353 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 46 | ALA | 0 | 0.011 | 0.001 | 27.960 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 47 | VAL | 0 | -0.068 | -0.027 | 30.168 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 48 | LEU | 0 | 0.042 | 0.020 | 23.587 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 49 | ILE | 0 | 0.038 | 0.031 | 24.307 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 50 | GLY | 0 | 0.045 | 0.024 | 26.074 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 51 | LYS | 1 | 0.979 | 0.968 | 28.626 | -8.568 | -8.568 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 52 | LYS | 1 | 0.960 | 0.975 | 28.271 | -9.888 | -9.888 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 53 | GLY | 0 | 0.057 | 0.030 | 24.634 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 54 | GLN | 0 | -0.076 | -0.043 | 24.264 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 55 | THR | 0 | -0.006 | 0.006 | 25.688 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 56 | LYS | 1 | 0.828 | 0.902 | 17.939 | -15.680 | -15.680 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 57 | LYS | 1 | 0.936 | 0.970 | 20.866 | -12.268 | -12.268 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 58 | GLU | -1 | -0.819 | -0.886 | 21.828 | 11.136 | 11.136 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 59 | ILE | 0 | 0.011 | 0.005 | 21.415 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 60 | GLU | -1 | -0.774 | -0.837 | 17.033 | 16.283 | 16.283 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 61 | LYS | 1 | 0.892 | 0.933 | 18.864 | -11.469 | -11.469 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 62 | ARG | 1 | 0.813 | 0.888 | 20.710 | -10.694 | -10.694 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 63 | THR | 0 | -0.015 | -0.010 | 19.452 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 64 | LYS | 1 | 0.832 | 0.907 | 15.625 | -14.874 | -14.874 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 65 | THR | 0 | -0.014 | 0.013 | 14.628 | 1.155 | 1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 66 | LYS | 1 | 0.887 | 0.950 | 10.214 | -25.103 | -25.103 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 67 | ILE | 0 | -0.018 | -0.016 | 14.446 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 68 | THR | 0 | -0.006 | -0.009 | 14.866 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 69 | ILE | 0 | -0.018 | -0.019 | 17.310 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 70 | ASP | -1 | -0.787 | -0.871 | 20.696 | 13.777 | 13.777 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 71 | SER | 0 | -0.071 | -0.068 | 22.360 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 72 | GLU | -1 | -0.941 | -0.945 | 25.585 | 10.313 | 10.313 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 73 | THR | 0 | -0.069 | -0.063 | 23.972 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 74 | GLY | 0 | 0.017 | 0.000 | 25.834 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 75 | GLU | -1 | -0.812 | -0.845 | 21.092 | 13.844 | 13.844 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 76 | VAL | 0 | -0.026 | -0.025 | 20.065 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 77 | TRP | 0 | 0.060 | 0.031 | 14.889 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 78 | ILE | 0 | -0.063 | -0.035 | 16.204 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 79 | THR | 0 | 0.040 | 0.014 | 10.757 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 80 | SER | 0 | 0.051 | 0.029 | 10.039 | -1.338 | -1.338 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 81 | THR | 0 | -0.059 | -0.038 | 9.358 | 1.371 | 1.371 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 82 | LYS | 1 | 0.912 | 0.930 | 7.973 | -21.029 | -21.029 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 83 | GLU | -1 | -0.800 | -0.882 | 9.898 | 18.072 | 18.072 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 84 | THR | 0 | -0.062 | -0.041 | 12.885 | -0.996 | -0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 85 | GLU | -1 | -0.867 | -0.905 | 14.818 | 14.257 | 14.257 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 86 | ASP | -1 | -0.793 | -0.884 | 17.830 | 12.620 | 12.620 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 87 | PRO | 0 | 0.028 | -0.005 | 17.689 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 88 | LEU | 0 | 0.022 | 0.007 | 18.545 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 89 | ALA | 0 | -0.021 | -0.001 | 17.807 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 90 | VAL | 0 | 0.030 | 0.007 | 14.633 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 91 | TRP | 0 | -0.013 | -0.007 | 16.624 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 92 | LYS | 1 | 0.891 | 0.948 | 21.107 | -12.346 | -12.346 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 93 | ALA | 0 | -0.008 | -0.003 | 19.588 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 94 | ARG | 1 | 0.790 | 0.879 | 20.204 | -13.666 | -13.666 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 95 | ASP | -1 | -0.776 | -0.880 | 21.979 | 11.568 | 11.568 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 96 | ILE | 0 | -0.021 | -0.018 | 24.398 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 97 | VAL | 0 | -0.007 | -0.006 | 21.838 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 98 | LEU | 0 | 0.009 | 0.012 | 25.213 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 99 | ALA | 0 | -0.005 | -0.007 | 27.464 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 100 | ILE | 0 | -0.035 | -0.015 | 27.038 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 101 | GLY | 0 | 0.046 | 0.024 | 28.944 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 102 | ARG | 1 | 0.825 | 0.898 | 30.006 | -9.619 | -9.619 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 103 | GLY | 0 | 0.020 | 0.020 | 33.212 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 104 | PHE | 0 | -0.027 | -0.012 | 32.994 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 105 | SER | 0 | 0.024 | 0.005 | 33.316 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 106 | PRO | 0 | 0.061 | 0.002 | 28.994 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 107 | GLU | -1 | -0.954 | -0.963 | 30.714 | 8.467 | 8.467 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 108 | ARG | 1 | 0.859 | 0.902 | 33.096 | -8.037 | -8.037 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 109 | ALA | 0 | -0.008 | 0.002 | 29.567 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 110 | PHE | 0 | 0.020 | -0.010 | 25.351 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 111 | ARG | 1 | 0.757 | 0.869 | 29.762 | -8.261 | -8.261 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 112 | LEU | 0 | -0.022 | -0.007 | 27.871 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 113 | LEU | 0 | -0.029 | -0.008 | 24.726 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 114 | ASN | 0 | -0.067 | -0.036 | 27.608 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 115 | GLU | -1 | -0.861 | -0.927 | 28.760 | 10.450 | 10.450 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 116 | GLY | 0 | -0.030 | -0.008 | 30.678 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 117 | GLU | -1 | -0.877 | -0.937 | 31.554 | 8.317 | 8.317 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 118 | TYR | 0 | 0.030 | 0.007 | 29.181 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 119 | LEU | 0 | -0.012 | -0.016 | 28.531 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 120 | GLU | -1 | -0.787 | -0.880 | 31.683 | 8.848 | 8.848 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 121 | ILE | 0 | -0.039 | -0.038 | 30.209 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 122 | ILE | 0 | 0.010 | 0.022 | 34.608 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 123 | ASN | 0 | 0.002 | -0.016 | 35.716 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 124 | LEU | 0 | -0.034 | -0.029 | 38.716 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 125 | THR | 0 | -0.061 | -0.072 | 40.451 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 126 | ASP | -1 | -0.811 | -0.866 | 38.738 | 8.000 | 8.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 127 | ILE | 0 | -0.036 | -0.007 | 42.350 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 128 | ILE | 0 | -0.076 | -0.039 | 45.322 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 129 | ILE | 0 | 0.054 | 0.029 | 46.683 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 130 | GLY | 0 | -0.009 | -0.004 | 48.713 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 131 | ASN | 0 | 0.006 | 0.008 | 50.224 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 132 | GLU | -1 | -0.747 | -0.846 | 52.788 | 5.551 | 5.551 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 133 | LYS | 1 | 0.895 | 0.944 | 52.387 | -5.390 | -5.390 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 134 | ASN | 0 | 0.019 | -0.014 | 50.493 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 135 | ALA | 0 | 0.018 | 0.016 | 50.171 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 136 | LEU | 0 | 0.075 | 0.045 | 42.755 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 137 | PRO | 0 | -0.035 | -0.029 | 46.996 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 138 | ARG | 1 | 0.877 | 0.931 | 48.270 | -5.853 | -5.853 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 139 | VAL | 0 | 0.028 | 0.019 | 46.432 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 140 | ARG | 1 | 0.939 | 0.964 | 42.860 | -7.195 | -7.195 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 141 | GLY | 0 | 0.010 | 0.008 | 46.565 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 142 | ARG | 1 | 0.774 | 0.877 | 49.838 | -6.110 | -6.110 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 143 | ILE | 0 | 0.052 | 0.034 | 44.469 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 144 | ILE | 0 | 0.003 | 0.008 | 44.702 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 145 | GLY | 0 | 0.032 | 0.019 | 47.621 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 146 | ARG | 1 | 0.963 | 0.962 | 51.123 | -5.562 | -5.562 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 147 | LYS | 1 | 0.968 | 0.970 | 51.570 | -5.679 | -5.679 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 148 | GLY | 0 | 0.051 | 0.039 | 48.406 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 149 | ARG | 1 | 0.908 | 0.955 | 48.695 | -5.759 | -5.759 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 150 | THR | 0 | 0.027 | 0.014 | 49.257 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 151 | ARG | 1 | 0.879 | 0.934 | 42.399 | -7.149 | -7.149 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 152 | GLN | 0 | 0.055 | 0.040 | 46.040 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 153 | ILE | 0 | -0.024 | -0.006 | 47.645 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 154 | ILE | 0 | 0.023 | 0.005 | 44.385 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 155 | GLU | -1 | -0.751 | -0.818 | 41.679 | 7.504 | 7.504 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 156 | GLU | -1 | -0.860 | -0.933 | 44.714 | 6.406 | 6.406 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 157 | MET | 0 | -0.049 | -0.009 | 47.501 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 158 | SER | 0 | -0.026 | -0.018 | 43.647 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 159 | GLY | 0 | 0.028 | 0.014 | 43.074 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 160 | ALA | 0 | 0.016 | 0.027 | 39.628 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 161 | SER | 0 | -0.070 | -0.034 | 37.299 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 162 | VAL | 0 | 0.003 | -0.008 | 38.153 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 163 | SER | 0 | -0.052 | -0.021 | 36.698 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 164 | VAL | 0 | -0.021 | -0.010 | 38.413 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 165 | TYR | 0 | -0.043 | -0.052 | 34.090 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 166 | GLY | 0 | 0.048 | 0.030 | 38.124 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 167 | LYS | 1 | 0.940 | 0.960 | 37.444 | -8.510 | -8.510 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 168 | THR | 0 | 0.051 | 0.046 | 35.178 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 169 | VAL | 0 | -0.059 | -0.037 | 38.457 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 170 | ALA | 0 | 0.022 | 0.032 | 34.219 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 171 | ILE | 0 | -0.050 | -0.040 | 35.585 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 172 | ILE | 0 | 0.044 | 0.019 | 32.046 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 173 | GLY | 0 | 0.051 | 0.024 | 34.762 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 174 | ASN | 0 | 0.091 | 0.063 | 35.081 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 175 | PRO | 0 | 0.051 | 0.003 | 35.300 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 176 | ILE | 0 | 0.016 | 0.016 | 37.754 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 177 | GLN | 0 | 0.011 | 0.010 | 39.227 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 178 | ILE | 0 | 0.014 | 0.006 | 35.009 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 179 | GLU | -1 | -0.730 | -0.826 | 39.522 | 6.756 | 6.756 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 180 | ILE | 0 | -0.006 | 0.011 | 42.377 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 181 | ALA | 0 | 0.003 | -0.010 | 41.575 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 182 | LYS | 1 | 0.870 | 0.938 | 38.262 | -8.176 | -8.176 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 183 | THR | 0 | -0.002 | -0.022 | 42.635 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 184 | ALA | 0 | -0.034 | -0.017 | 46.070 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 185 | ILE | 0 | -0.003 | -0.012 | 41.830 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 186 | GLU | -1 | -0.878 | -0.950 | 42.748 | 7.208 | 7.208 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 187 | LYS | 1 | 0.879 | 0.960 | 46.383 | -6.343 | -6.343 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 188 | LEU | 0 | -0.027 | -0.006 | 48.479 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 189 | ALA | 0 | 0.010 | -0.004 | 46.400 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 190 | ARG | 1 | 0.939 | 0.974 | 48.195 | -6.434 | -6.434 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 191 | GLY | 0 | 0.013 | 0.018 | 50.999 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 192 | SER | 0 | -0.015 | -0.007 | 52.900 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 193 | PRO | 0 | 0.018 | 0.023 | 54.802 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 194 | HIS | 0 | 0.034 | 0.006 | 52.175 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 195 | GLY | 0 | 0.022 | 0.018 | 55.488 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 196 | SER | 0 | -0.079 | -0.055 | 56.516 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 197 | VAL | 0 | 0.013 | 0.008 | 50.595 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 198 | TYR | 0 | -0.025 | -0.031 | 52.272 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 199 | ARG | 1 | 1.041 | 1.019 | 54.448 | -5.242 | -5.242 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 200 | TYR | 0 | -0.074 | -0.049 | 47.864 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 201 | LEU | 0 | 0.030 | 0.013 | 48.411 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 202 | GLU | -1 | -0.885 | -0.954 | 51.706 | 5.751 | 5.751 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 203 | ARG | 1 | 0.769 | 0.857 | 53.415 | -5.828 | -5.828 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 204 | ARG | 1 | 0.801 | 0.874 | 46.396 | -6.583 | -6.583 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 205 | LYS | 1 | 0.848 | 0.912 | 49.473 | -6.210 | -6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 206 | LYS | 1 | 0.934 | 0.969 | 51.276 | -5.347 | -5.347 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 207 | ASP | -1 | -0.826 | -0.853 | 50.889 | 5.943 | 5.943 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 208 | LEU | 0 | -0.001 | 0.000 | 47.595 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |